N-[5-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]thiophen-2-yl]acetamide

C28H29N5OS — CID 28783913

IUPACN-[5-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]thiophen-2-yl]acetamide
SMILESCC(=O)Nc1ccc(CN2CCC(c3nc(-c4ccncc4)ncc3-c3cccc(C)c3)CC2)s1
InChIInChI=1S/C28H29N5OS/c1-19-4-3-5-23(16-19)25-17-30-28(22-8-12-29-13-9-22)32-27(25)21-10-14-33(15-11-21)18-24-6-7-26(35-24)31-20(2)34/h3-9,12-13,16-17,21H,10-11,14-15,18H2,1-2H3,(H,31,34)
InChIKeySLZUCKBDUQFQGH-UHFFFAOYSA-N
MW483.64 g/mol
LogP5.91
Rot. Bonds6

About N-[5-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]thiophen-2-yl]acetamide

N-[5-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]thiophen-2-yl]acetamide (PubChem CID 28783913) has the molecular formula C28H29N5OS and a molecular weight of 483.64 g/mol. Its IUPAC name is N-[5-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]thiophen-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]thiophen-2-yl]acetamide
PubChem CID28783913
Molecular FormulaC28H29N5OS
Molecular Weight483.64 g/mol
Exact Mass483.21
IUPAC NameN-[5-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]thiophen-2-yl]acetamide
SMILESCC(=O)Nc1ccc(CN2CCC(c3nc(-c4ccncc4)ncc3-c3cccc(C)c3)CC2)s1
InChIInChI=1S/C28H29N5OS/c1-19-4-3-5-23(16-19)25-17-30-28(22-8-12-29-13-9-22)32-27(25)21-10-14-33(15-11-21)18-24-6-7-26(35-24)31-20(2)34/h3-9,12-13,16-17,21H,10-11,14-15,18H2,1-2H3,(H,31,34)
InChIKeySLZUCKBDUQFQGH-UHFFFAOYSA-N
XLogP5.91
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.64
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]thiophen-2-yl]acetamide?
The IUPAC name of N-[5-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]thiophen-2-yl]acetamide (CID 28783913) is N-[5-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]thiophen-2-yl]acetamide.
What is the SMILES notation for N-[5-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]thiophen-2-yl]acetamide?
The canonical SMILES for N-[5-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]thiophen-2-yl]acetamide is CC(=O)Nc1ccc(CN2CCC(c3nc(-c4ccncc4)ncc3-c3cccc(C)c3)CC2)s1.
What is the InChIKey of N-[5-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]thiophen-2-yl]acetamide?
The InChIKey is SLZUCKBDUQFQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5OS/c1-19-4-3-5-23(16-19)25-17-30-28(22-8-12-29-13-9-22)32-27(25)21-10-14-33(15-11-21)18-24-6-7-26(35-24)31-20(2)34/h3-9,12-13,16-17,21H,10-11,14-15,18H2,1-2H3,(H,31,34).
What are the key properties of N-[5-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]thiophen-2-yl]acetamide?
N-[5-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]thiophen-2-yl]acetamide has a molecular weight of 483.64 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]thiophen-2-yl]acetamide is sourced from PubChem (CID 28783913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).